N-[2-(morpholin-4-yl)ethyl]-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}pyridin-2-amine

• ChemBase编号: 474852
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1nc2c([nH]1)cc(cn2)c1cnc(NCCN2CCOCC2)cc1
• Canonical SMILES: O1CCN(CC1)CCNc1ccc(cn1)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C16H19N7O/c1-2-15(17-3-4-23-5-7-24-8-6-23)18-10-12(1)13-9-14-16(19-11-13)21-22-20-14/h1-2,9-11H,3-8H2,(H,17,18)(H,19,20,21,22)
• InChIKey: XXMWIUQLQWUANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}pyridin-2-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}pyridin-2-amine
• 别名: N-(2-morpholin-4-ylethyl)-5-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 7.2537127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.41087988
• LogD (pH = 7.4): 0.23890175
• Log P: 0.36630702
• 摩尔折射率: 94.0542 cm^3
• 极化性: 35.944378 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.31
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5